N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanediamide

C31H38N6O2 — CID 24881201

IUPACN,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanediamide
SMILESCN1CCC(c2c[nH]c3ccc(NC(=O)CC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
InChIInChI=1S/C31H38N6O2/c1-36-11-7-20(8-12-36)26-18-32-28-5-3-22(15-24(26)28)34-30(38)17-31(39)35-23-4-6-29-25(16-23)27(19-33-29)21-9-13-37(2)14-10-21/h3-6,15-16,18-21,32-33H,7-14,17H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyBOHPIAWTYPGAGL-UHFFFAOYSA-N
MW526.69 g/mol
LogP5.23
Rot. Bonds6

About N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanediamide

N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanediamide (PubChem CID 24881201) has the molecular formula C31H38N6O2 and a molecular weight of 526.69 g/mol. Its IUPAC name is N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanediamide.

Molecular Properties

Compound NameN,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanediamide
PubChem CID24881201
Molecular FormulaC31H38N6O2
Molecular Weight526.69 g/mol
Exact Mass526.31
IUPAC NameN,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanediamide
SMILESCN1CCC(c2c[nH]c3ccc(NC(=O)CC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
InChIInChI=1S/C31H38N6O2/c1-36-11-7-20(8-12-36)26-18-32-28-5-3-22(15-24(26)28)34-30(38)17-31(39)35-23-4-6-29-25(16-23)27(19-33-29)21-9-13-37(2)14-10-21/h3-6,15-16,18-21,32-33H,7-14,17H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyBOHPIAWTYPGAGL-UHFFFAOYSA-N
XLogP5.23
TPSA96.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.69
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanediamide?
The IUPAC name of N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanediamide (CID 24881201) is N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanediamide.
What is the SMILES notation for N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanediamide?
The canonical SMILES for N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanediamide is CN1CCC(c2c[nH]c3ccc(NC(=O)CC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1.
What is the InChIKey of N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanediamide?
The InChIKey is BOHPIAWTYPGAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O2/c1-36-11-7-20(8-12-36)26-18-32-28-5-3-22(15-24(26)28)34-30(38)17-31(39)35-23-4-6-29-25(16-23)27(19-33-29)21-9-13-37(2)14-10-21/h3-6,15-16,18-21,32-33H,7-14,17H2,1-2H3,(H,34,38)(H,35,39).
What are the key properties of N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanediamide?
N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanediamide has a molecular weight of 526.69 g/mol, XLogP of 5.23, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanediamide is sourced from PubChem (CID 24881201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).